5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one

C21H20ClN3OS — CID 1279353

About 5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one

5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 1279353) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 1279353
• Molecular Formula: C21H20ClN3OS
• Molecular Weight: 397.93 g/mol
• Exact Mass: 397.10
• IUPAC Name: 5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: Cc1ccccc1N1CCN(C2=NC(=O)C(=Cc3ccc(Cl)cc3)S2)CC1
• InChI: InChI=1S/C21H20ClN3OS/c1-15-4-2-3-5-18(15)24-10-12-25(13-11-24)21-23-20(26)19(27-21)14-16-6-8-17(22)9-7-16/h2-9,14H,10-13H2,1H3
• InChIKey: GRMHSXZXCWEQQJ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.93
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of 5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 1279353) is 5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for 5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for 5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one is Cc1ccccc1N1CCN(C2=NC(=O)C(=Cc3ccc(Cl)cc3)S2)CC1.

What is the InChIKey of 5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is GRMHSXZXCWEQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-15-4-2-3-5-18(15)24-10-12-25(13-11-24)21-23-20(26)19(27-21)14-16-6-8-17(22)9-7-16/h2-9,14H,10-13H2,1H3.

What are the key properties of 5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?

5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 397.93 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 1279353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).